CID 4089834

2-(tert-butylcarbonyl)-1,2,3,4-tetrahydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

Structural Information

Molecular Formula
C18H20N2O3
SMILES
CC(C)(C)C(=O)N1CCC2=NC3=CC=CC=C3C(=C2C1)C(=O)O
InChI
InChI=1S/C18H20N2O3/c1-18(2,3)17(23)20-9-8-14-12(10-20)15(16(21)22)11-6-4-5-7-13(11)19-14/h4-7H,8-10H2,1-3H3,(H,21,22)
InChIKey
VEXKRODUEWHSIM-UHFFFAOYSA-N
Compound name
2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.1474 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.15468 174.6
[M+Na]+ 335.13662 181.2
[M-H]- 311.14012 175.4
[M+NH4]+ 330.18122 187.8
[M+K]+ 351.11056 177.1
[M+H-H2O]+ 295.14466 166.7
[M+HCOO]- 357.14560 185.9
[M+CH3COO]- 371.16125 206.1
[M+Na-2H]- 333.12207 178.6
[M]+ 312.14685 173.6
[M]- 312.14795 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.